benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole

C115H239N21OS — CID 157447381

IUPACbenzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole
SMILESC1=NCN=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1nc[nH]n1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.12C4H10.C3H3N3.3C3H4N2.C3H3NO.C3H3NS.C2H3N3.12C2H6/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;12*1-4(2)3;1-2-5-6-3-4-1;2*1-2-5-3-4-1;3*1-2-4-5-3-1;1-3-2-5-4-1;12*1-2/h1-6H;1-5H;3*1-4H;12*4H,1-3H3;1-3H;1-2H,3H2;2*1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5);12*1-2H3
InChIKeyBSJQHORMFQIMRB-UHFFFAOYSA-N
MW1964.39 g/mol
LogP38.87
Rot. Bonds

About benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole

benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole (PubChem CID 157447381) has the molecular formula C115H239N21OS and a molecular weight of 1964.39 g/mol. Its IUPAC name is benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole.

Molecular Properties

Compound Namebenzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole
PubChem CID157447381
Molecular FormulaC115H239N21OS
Molecular Weight1964.39 g/mol
Exact Mass1962.90
IUPAC Namebenzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole
SMILESC1=NCN=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1nc[nH]n1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.12C4H10.C3H3N3.3C3H4N2.C3H3NO.C3H3NS.C2H3N3.12C2H6/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;12*1-4(2)3;1-2-5-6-3-4-1;2*1-2-5-3-4-1;3*1-2-4-5-3-1;1-3-2-5-4-1;12*1-2/h1-6H;1-5H;3*1-4H;12*4H,1-3H3;1-3H;1-2H,3H2;2*1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5);12*1-2H3
InChIKeyBSJQHORMFQIMRB-UHFFFAOYSA-N
XLogP38.87
TPSA291.47 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.39
LogP ≤ 538.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole with MolForge

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Related Compounds

benzene;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157340385
benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine
CID 157431179
1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157483820
benzene;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157565955
benzene;ethane;1H-imidazole;undecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole
CID 158073654
ethane;1H-imidazole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1,2,4-triazine;1,3,5-triazine;bis(1H-1,2,4-triazole);2H-triazole
CID 158271193
5-methyl-1H-imidazole;3-methyl-1,2,4-oxadiazole;4-methyloxadiazole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyrimidine;3-methyl-1,2,4-thiadiazole;4-methylthiadiazole;4-methyl-1,2-thiazole;2-methyl-1,3,5-triazine;5-methyl-1H-1,2,4-triazole
CID 158972034
2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;bis(3-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;1-propan-2-ylimidazole;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;3-propan-2-yl-1,2-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole
CID 159077103
benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole
CID 159217044
benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-imidazole;1-propan-2-ylpyrazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine
CID 159349342
2-tert-butylcyclopenta-1,3-diene;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;bis(3-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;methane;1-propan-2-ylimidazole;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;3-propan-2-yl-1,2-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole
CID 159384416
benzene;ethane;1H-imidazole;octakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-imidazole;1-propan-2-ylpyrazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine
CID 159652003

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole?
The IUPAC name of benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole (CID 157447381) is benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole.
What is the SMILES notation for benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole?
The canonical SMILES for benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole is C1=NCN=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1nc[nH]n1.
What is the InChIKey of benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole?
The InChIKey is BSJQHORMFQIMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.3C4H4N2.12C4H10.C3H3N3.3C3H4N2.C3H3NO.C3H3NS.C2H3N3.12C2H6/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;12*1-4(2)3;1-2-5-6-3-4-1;2*1-2-5-3-4-1;3*1-2-4-5-3-1;1-3-2-5-4-1;12*1-2/h1-6H;1-5H;3*1-4H;12*4H,1-3H3;1-3H;1-2H,3H2;2*1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5);12*1-2H3.
What are the key properties of benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole?
benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole has a molecular weight of 1964.39 g/mol, XLogP of 38.87, 0 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole is sourced from PubChem (CID 157447381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).